3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C23H22F3N5O2 — CID 66582259

IUPAC3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCNCc1ccc(-n2cc3cc(-c4ccc(OC(F)(F)F)cc4)[nH]c3nc2=O)cc1
InChIInChI=1S/C23H22F3N5O2/c24-23(25,26)33-19-8-4-16(5-9-19)20-12-17-14-31(22(32)30-21(17)29-20)18-6-2-15(3-7-18)13-28-11-1-10-27/h2-9,12,14,28H,1,10-11,13,27H2,(H,29,30,32)
InChIKeyCLKDBBRNPNUXKT-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.72
Rot. Bonds8

About 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 66582259) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID66582259
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCNCc1ccc(-n2cc3cc(-c4ccc(OC(F)(F)F)cc4)[nH]c3nc2=O)cc1
InChIInChI=1S/C23H22F3N5O2/c24-23(25,26)33-19-8-4-16(5-9-19)20-12-17-14-31(22(32)30-21(17)29-20)18-6-2-15(3-7-18)13-28-11-1-10-27/h2-9,12,14,28H,1,10-11,13,27H2,(H,29,30,32)
InChIKeyCLKDBBRNPNUXKT-UHFFFAOYSA-N
XLogP3.72
TPSA97.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 66582259) is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is NCCCNCc1ccc(-n2cc3cc(-c4ccc(OC(F)(F)F)cc4)[nH]c3nc2=O)cc1.
What is the InChIKey of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is CLKDBBRNPNUXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c24-23(25,26)33-19-8-4-16(5-9-19)20-12-17-14-31(22(32)30-21(17)29-20)18-6-2-15(3-7-18)13-28-11-1-10-27/h2-9,12,14,28H,1,10-11,13,27H2,(H,29,30,32).
What are the key properties of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 457.46 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 66582259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).